sdf import in 2.3 version

User e29a5e272b

19-05-2008 12:02:27

Hi,





New 2.3 version of IJChem does not recognise fields (but structure field) in a sdf file. Previous 2.1 version (installed at the same compouter) read this sdf file like a charm.





What could it be?





Thanks in advance





Dmytro

ChemAxon fa971619eb

19-05-2008 12:21:25

Can you provide us with a few records of the SD file so that we can examine this?


(if necessary send privately by mail to tdudgeon _at_ chemaxon.com)





Tim

User e29a5e272b

19-05-2008 12:49:17

first several structures

ChemAxon fa971619eb

19-05-2008 13:01:56

Thanks you we are investigating it.


Its probably something wrong with the format of the SD file, but we need to find out what.





Tim

User e29a5e272b

26-05-2008 07:58:08

Tim,





Do you have any good news?


Otherwise it seemsworth to switch back to older version I used (2.1)





Dmytro

ChemAxon fa971619eb

26-05-2008 08:15:42

The problem is with the recognition of the structure format. The line:


-- StrEd --


is causing the format to be incorrectly recognised.


We are fixing this problem.


In the meantime if you replace all instances of this text with something more standard e.g. "-ISIS-" then the file seems to import OK.





Tim

User e29a5e272b

27-05-2008 15:12:25

Tim,





Thanks!





sed -i 's/--\ StrEd\ --/2D/g' en804WDL_627286.sdf





and I am in game





BTW. Some time ago I requested a feature that allow to perform lists logical operations using custom field like "idnumber" in example. sdf file. Have you implemented it?





With kind regards,





Dima

ChemAxon fa971619eb

28-05-2008 08:01:16

We have this on the plans, but it is not yet impmented.





Tim